CID 490531

Peruvin acetate

Structural Information

Molecular Formula

C₁₇H₂₂O₅

SMILES

C[C@H]1C[C@@H]2[C@H](C[C@]3([C@]1(CCC3=O)OC(=O)C)C)C(=C)C(=O)O2

InChI

InChI=1S/C17H22O5/c1-9-7-13-12(10(2)15(20)21-13)8-16(4)14(19)5-6-17(9,16)22-11(3)18/h9,12-13H,2,5-8H2,1,3-4H3/t9-,12+,13+,16+,17+/m0/s1

InChIKey

DHNUAGCAYVUKAV-CKPBXNCWSA-N

Compound name

[(3aR,5S,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-5a-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 306.14673 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	307.154006	166.0
[M+Na]+	329.135948	172.9
[M-H]-	305.139454	172.9
[M+NH4]+	324.180553	187.8
[M+K]+	345.109888	172.1
[M+H-H2O]+	289.143990	163.8
[M+HCOO]-	351.144931	180.6
[M+CH3COO]-	365.160581	205.6
[M+Na-2H]-	327.121396	165.9
[M]+	306.14618142	164.1
[M]-	306.14727858	164.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.